N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 775298
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H32N2O3/c28-24(26-12-9-21-16-17-1-2-20(21)15-17)18-5-7-22(8-6-18)30-23-10-13-27(14-11-23)25(29)19-3-4-19/h1-2,5-8,17,19-21,23H,3-4,9-16H2,(H,26,28)/t17-,20+,21-/m1/s1
• InChIKey: LMQHUMYVOKUUCE-JRGCBEDISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.064204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7081072
• LogD (pH = 7.4): 2.7081077
• Log P: 2.7081077
• 摩尔折射率: 117.8514 cm^3
• 极化性: 45.03567 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.01
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7